Researcher Information

TAKAHASHI Keisuke

Professor

Designing Materials and Catalysis via Data Science

Department of Chemistry, Inorganic and Analytical Chemistry

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Theme

Designing materials and catalysts via Materials Informatics with integration of experiments, computations and data science

FieldMaterials Informatics, Catalysts Informatics, Measurement Informatics, High-throughput Calculation, Data Science, Atomic Clusters, Catalysis, Computational Science
KeywordData Science, Machine Learning, Statistics, High-Throughput, Informatics, Visualization, Heterogeneous Catalysis, Energy Materials, Computational Science

Introduction of Research

Materials informatics is proposed through the integration of experimental, computational, and data sciences with the objective of discovering novel, innovative materials and catalysts. The research consists of the following three components: 1) Database construction, 2) Transformation of data to knowledge, and 3) Platform. The database is constructed using high-throughput calculations. Transformation of data to knowledge is carried out by combining machine learning, scientific visualization, statistics, and applied mathematics. Platform is designed for combining many available data science techniques and database together. Using materials informatics, the design of energy and functional materials and catalysts are investigated.

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Three key concepts in catalysts informatics: catalysts data, data to design, platform.

Representative Achievements

Synthesis of Heterogeneous Catalysts in Catalyst Informatics to Bridge Experiment and High-Throughput Calculation
Keisuke Takahashi, Lauren Takahashi, Son Dinh Le, Takaaki Kinoshita, Shun Nishimura, and Junya Ohyama
Journal of the American Chemical Society (2022), 144, 34, 15735–15744
Creating Machine Learning-Driven Material Recipes Based on Crystal Structure
Keisuke Takahashi, Lauren Takahashi
The Journal of Physical Chemistry Letters (2019) 10 (2), 283-288
The Rise of Catalyst Informatics: Towards Catalyst Genomics
Keisuke Takahashi, Lauren Takahashi, Itsuki Miyazato, Jun Fujima, Yuzuru Tanaka, Takeaki Uno, Hiroko Satoh, Koichi Ohno, Mayumi Nishida, Kenji Hirai, Junya Ohyama, Thana Nhat Nguyen, Shun Nishimura, Toshiaki Taniike
ChemCatChem (2019) 11, 1146 - 1152
Exploring hidden perovskite metal oxides for solar cell applications via data science
Keisuke Takahashi, Lauren Takahashi, Itsuki Miyazato, Yuzuru Tanaka
ACS Photonics 2018, 5 (3), 771-775
Iron oxide cluster induced barrier-free conversion of nitric oxide to ammonia
Keisuke Takahashi
Chemical Communications (2015) ,51, 4062-4064

Related industries

Information Industry, Car Industry, Chemical Industry
Academic degreePh.D. (Engineering)
Academic background2008 B.A. Material Science & Engineering, Department of Engineering, University of Arizona
2011 M.S. Advanced Engineering Materials, Department of Engineering, Chalmers University of Technology
2014 Ph.D. Material Science & Engineering, Department of Engineering, Hokkaido University
2014 JSPS PD
2016 Researcher, Center for Materials research by Information Integration, National Institute for Materials
2019 Special Researcher, Center for Materials research by Information Integration, National Institute for Materials
2019 Associate Professor Faculty of Science, Hokkaido University
2022 Full Professor Faculty of Science, Hokkaido University
ProjectCREST- Innovative Catalysts- Principle Investigator
Room addressFrontier Chemistry Center, 5th floor

Department of Chemistry, Inorganic and Analytical Chemistry

TAKAHASHI Keisuke

Professor

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What is your dream that you want to achieve through your research?

Research has been conducted by researchers through enormous effort and trial and error until now. My goal is to create a world where artificial intelligence replaces humans to formulate hypotheses, and robots replace humans to conduct experiments autonomously to make chemical discoveries and understand chemistry.

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What is the research theme that you are currently focusing on?

I’m developing methodologies that can collect data independently without human intervention, such as high-throughput experiments and calculations. We are also developing a system that uses artificial intelligence to generate hypotheses from collected data and suggest useful materials and catalysts to researchers.

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Please tell us about yourself; things you are good at, your favorites, hobbies, and daily routines.

I continue to weight train five times a week and eat a well-balanced diet. You may think that research is a mind-intensive job, but I actually have “inspiration” when I am in perfect physical condition. In order to maintain my physical condition, I also try to live a lifestyle based on nutrition and incorporate spices.